3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide

C29H35N5O4S — CID 139839046

IUPAC3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
SMILESCC(C)(C)CC(C)(C)c1cc(CCC(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
InChIInChI=1S/C29H35N5O4S/c1-28(2,3)18-29(4,5)22-15-19(11-14-26(35)31-30)16-25(27(22)36)34-32-23-13-12-21(17-24(23)33-34)39(37,38)20-9-7-6-8-10-20/h6-10,12-13,15-17,36H,11,14,18,30H2,1-5H3,(H,31,35)
InChIKeyMFVINLNBTFCTJP-UHFFFAOYSA-N
MW549.70 g/mol
LogP4.60
Rot. Bonds8

About 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide

3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide (PubChem CID 139839046) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide.

Molecular Properties

Compound Name3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
PubChem CID139839046
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
SMILESCC(C)(C)CC(C)(C)c1cc(CCC(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
InChIInChI=1S/C29H35N5O4S/c1-28(2,3)18-29(4,5)22-15-19(11-14-26(35)31-30)16-25(27(22)36)34-32-23-13-12-21(17-24(23)33-34)39(37,38)20-9-7-6-8-10-20/h6-10,12-13,15-17,36H,11,14,18,30H2,1-5H3,(H,31,35)
InChIKeyMFVINLNBTFCTJP-UHFFFAOYSA-N
XLogP4.60
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
CID 139839180
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide
CID 139838888
2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide
CID 139839139
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
CID 139838978
octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
CID 139930512
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-(3-hydroxypropyl)propanamide
CID 19871392
ethyl N-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoylamino]carbamate
CID 19746744
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
CID 139838899

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide?
The IUPAC name of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide (CID 139839046) is 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide.
What is the SMILES notation for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide?
The canonical SMILES for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide is CC(C)(C)CC(C)(C)c1cc(CCC(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O.
What is the InChIKey of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide?
The InChIKey is MFVINLNBTFCTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-28(2,3)18-29(4,5)22-15-19(11-14-26(35)31-30)16-25(27(22)36)34-32-23-13-12-21(17-24(23)33-34)39(37,38)20-9-7-6-8-10-20/h6-10,12-13,15-17,36H,11,14,18,30H2,1-5H3,(H,31,35).
What are the key properties of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide?
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide has a molecular weight of 549.70 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide is sourced from PubChem (CID 139839046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).